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"structure_string": "Th1 U1 O4\n1.0\n3.911961 0.000000 0.000000\n0.000000 3.911961 0.000000\n0.000000 0.000000 5.541797\nTh U O\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.243695 O\n0.500000 0.000000 0.243695 O\n0.500000 0.000000 0.756305 O\n0.000000 0.500000 0.756305 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"U",
"O"
],
"chemical_system": "O-Th-U",
"density": 10.456906360232054,
"density_atomic": 0.0707475824923778,
"volume": 84.80855159462767,
"volume_molar": 8.512150589242838,
"formula_full": "Th1 U1 O4",
"formula_reduced": "ThUO4",
"formula_anonymous": "ABC4",
"energy": -62.56172965,
"energy_per_atom": -10.426954941666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.81372965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.094000Z",
"spacegroup": 123
},
{
"id": "mp-2701",
"created_at": "2022-09-04T14:47:31.671140Z",
"structure_string": "Nb2 N2\n1.0\n1.499464 -2.597148 0.000000\n1.499464 2.597148 0.000000\n0.000000 0.000000 5.618403\nNb N\n2 2\ndirect\n0.666667 0.333333 0.750000 Nb\n0.333333 0.666667 0.250000 Nb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "N-Nb",
"density": 8.113987026084091,
"density_atomic": 0.0914080335404768,
"volume": 43.759829908481095,
"volume_molar": 6.588196383563277,
"formula_full": "Nb2 N2",
"formula_reduced": "NbN",
"formula_anonymous": "AB",
"energy": -41.70751209,
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.98551209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.551000Z",
"spacegroup": 194
}
]
}